CHEBI:191138 - Soyasapogenol e base + o-hexa-hex-dhex

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ChEBI Name Soyasapogenol e base + o-hexa-hex-dhex
ChEBI ID CHEBI:191138
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H76O18
Net Charge 0
Average Mass 941.118
Monoisotopic Mass 940.50317
InChI InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)
InChIKey CROUPKILZUPLQA-UHFFFAOYSA-N
SMILES O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Soyasapogenol e base + o-hexa-hex-dhex (CHEBI:191138) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
Manual Xrefs Databases
13933122 ChemSpider
HMDB0039331 HMDB
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